²é¿´: 1367  |  »Ø¸´: 6

a75547020

Òø³æ (СÓÐÃûÆø)

[ÇóÖú] VTST±àÒëͨ¹ýºó½øÐÐCLNEBµÄ¼ÆË㣬µ«ÊÇ·¢ÏÖimageÖеÄÀë×Ó²»»á·¢Éú³ÛÔ¥

¶Ô±ÈPOSCARºÍCONTCAR·¢ÏÖûÓÐÈκεĸıä ÕâÊÇΪɶ°¡
»Ø¸´´ËÂ¥
ÐÂÈË£¡
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zhffddx

гæ (СÓÐÃûÆø)

²é¿´INCARÎļþÖпØÖÆÀë×Ó³ÚÔ¥µÄ²ÎÊýÊÇ·ñÉèÖÃÍ×µ±£¡

·¢×ÔСľ³æIOS¿Í»§¶Ë
2Â¥2017-09-26 10:41:24
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

a75547020

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by zhffddx at 2017-09-26 10:41:24
²é¿´INCARÎļþÖпØÖÆÀë×Ó³ÚÔ¥µÄ²ÎÊýÊÇ·ñÉèÖÃÍ×µ±£¡

SYSTEM = Pt
ISMEAR = 0
SIGMA=0.1
ISTART=1
NSW = 500  #×î´óÀë×ÓÔ˶¯²½Êý
ALGO=FAST
LREAL=AUTO #ÊÇ·ñʹÓÃʵ¿Õ¼äͶӰµÄ·½·¨¼Ó¿ì¼ÆËã
EDIFF=1E-5 #µç×ÓÄÜÁ¿ÊÕÁ²±ê×¼
EDIFFG=-0.02 #Á¦ÊÕÁ²±ê×¼
PREC = A
ISIF=2
ENCUT=400
#for CLNEB
IBRION = 3
POTIM=0
IPOT=0
ICHAIN=0
LCLIMB=.TRUE.
SPRING=-5
IMAGES=3
NELMIN=4
ÕâÊÇÎÒµÄINCAR
ÐÂÈË£¡
3Â¥2017-09-26 22:08:57
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

ra2ghgzh

ľ³æ (ÕýʽдÊÖ)

ѧ³Õ

ÒýÓûØÌû:
3Â¥: Originally posted by a75547020 at 2017-09-26 22:08:57
SYSTEM = Pt
ISMEAR = 0
SIGMA=0.1
ISTART=1
NSW = 500  #×î´óÀë×ÓÔ˶¯²½Êý
ALGO=FAST
LREAL=AUTO #ÊÇ·ñʹÓÃʵ¿Õ¼äͶӰµÄ·½·¨¼Ó¿ì¼ÆËã
EDIFF=1E-5 #µç×ÓÄÜÁ¿ÊÕÁ²±ê×¼
EDIFFG=-0.02 #Á¦ÊÕÁ²±ê×¼
PREC = A ...

POTIM=0??
ÕâÑù×öµÄ»°Æñ²»ÊdzÚÔ¥²½³¤ÎªÁ㣿
ÎÒÓÀÔ¶µ±²»ÁËÀϰå
4Â¥2017-09-27 15:04:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

zt_chem

ľ³æ (ÕýʽдÊÖ)

POTIM=0
IPOT=0
ÓÐÎÊÌâ
5Â¥2017-09-29 11:53:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

a75547020

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ra2ghgzh at 2017-09-27 15:04:41
POTIM=0??
ÕâÑù×öµÄ»°Æñ²»ÊdzÚÔ¥²½³¤ÎªÁ㣿...

лл ÕÒµ½ÎÊÌâÁË ±¾À´°´ÍøÉϵĽ̳ÌŪµÄ ÄǸö½Ì³ÌûдÇå³þ
ÐÂÈË£¡
6Â¥2017-10-11 20:20:12
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

a75547020

Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
4Â¥: Originally posted by ra2ghgzh at 2017-09-27 15:04:41
POTIM=0??
ÕâÑù×öµÄ»°Æñ²»ÊdzÚÔ¥²½³¤ÎªÁ㣿...

лл ÕÒµ½ÎÊÌâÁË ±¾À´°´ÍøÉϵĽ̳ÌŪµÄ ÄǸö½Ì³ÌûдÇå³þ
ÐÂÈË£¡
7Â¥2017-10-11 20:21:03
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ a75547020 µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[˶²©¼ÒÔ°] ÊÛSCIÒ»ÇøÎÄÕ£¬ÎÒ:8.O.55.1.O.54,¿ÆÄ¿ÆëÈ«,¿ÉÙ¤¼± +3 ASdOkHsho7FD 2026-08-28 3/150 2026-08-29 03:03 by gy1nBQXYQJqL
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÆÀÉóÒâ¼û +11 wangmingqi 2026-08-28 15/750 2026-08-29 00:17 by fangyl2005
[»ù½ðÉêÇë] ¹ú×ÔÈ»ÃæÉϸ´ÅÌ~»¶Ó­ÌÖÂÛ (½ð±Ò+15) +13 ÇçÌì¼ÓÓÍ 2026-08-26 14/700 2026-08-28 18:36 by huagongfeihu
[»ù½ðÉêÇë] ϵͳ²é²»µ½ +11 ¶­°Ëǧ 2026-08-26 11/550 2026-08-28 18:06 by Leogzhya
[»ù½ðÉêÇë] ÓÐûÓÐÈÔûÊÕµ½ÐÅÏ¢µÄ +3 µÂÉÐÖÐÐÐ 2026-08-27 3/150 2026-08-28 15:24 by rongshuxia
[»ù½ðÉêÇë] Â鷳ר¼ÒÃÇ¿´¿´ÆÀίÃǵÄÒâ¼û£¨F¿ÚÃæÉÏ£© +4 gdd2018 2026-08-28 9/450 2026-08-28 14:22 by jklily
[»ù½ðÉêÇë] 2026ÄêÒ¶ÆóËï»ù½ð +3 bud_bud 2026-08-27 6/300 2026-08-28 11:53 by bud_bud
[»ù½ðÉêÇë] Ôõô²é°¡ +6 huang1991js 2026-08-26 6/300 2026-08-28 08:42 by winsaint
[»ù½ðÉêÇë] ÄÄλ¸ßÈËÖÐÁË£¬°Ñ²éѯµ½µÄ½ØÍ¼Ìù³öÀ´ÈÃÎÒ¿´¿´£¬ÈÃÎÒ³¤³¤¼ûʶ +5 yuleib84 2026-08-26 6/300 2026-08-28 00:02 by yudaoqian88
[»ù½ðÉêÇë] ÃæÉϺÏ×÷µ¥Î»¸ÇÕ +5 ssyjh 2026-08-27 5/250 2026-08-27 20:50 by gdfollow
[»ù½ðÉêÇë] ÉêÇëɾ³ý±¾Ìû +6 lyz123lyz 2026-08-27 7/350 2026-08-27 17:31 by Äþ¾²ÖÂÔ¶sy
[ÎÄѧ·¼²ÝÔ°] ÃÎÏë +3 myrtle 2026-08-26 3/150 2026-08-27 10:01 by angelyueyi
[»ù½ðÉêÇë] 2026ÄêµÄ¹ú¼ÒÉç¿Æ»ù½ðÏîĿͨѶÆÀÉóµÄйæÔòÓëж¯Ïò¡¢ÐÂÌôÕ½ +7 process2012 2026-08-23 10/500 2026-08-26 19:23 by hmhminy
[»ù½ðÉêÇë] 2026Äê8ÔÂ25ÈÕ¹ú×ÔÈ»·Å°ñǰͻȻÊÕµ½ÁÐÈëÆÀÉóר¼ÒÓʼþ£¬ÓйØÏµÂ𣿠+25 ľˮ˼¶¹ 2026-08-25 28/1400 2026-08-26 14:53 by draco1987
[»ù½ðÉêÇë] Ϊʲô¹ú×ÔÈ»²»ÄÜÖ±½Ó¹«²¼ +4 bjdxyxy 2026-08-26 4/200 2026-08-26 13:12 by qingmu1201
[»ù½ðÉêÇë] ¹úºÏ¿É²éÁË +3 paperzjh 2026-08-26 3/150 2026-08-26 10:41 by LemmonTr
[Ö°³¡ÈËÉú] ѧÉúײ¼û¸¨µ¼Ô±ËÍÍâÂô£¬µÚ¶þÌìÈ«°à¶¼³ÁĬÁË +3 ¾¨ÓãÈÚ½ð_Õã½­_É 2026-08-22 3/150 2026-08-26 09:01 by zzuzxg
[»ù½ðÉêÇë] Å£À´£¡Ã×À´£¡ÃæÀ´£¡ +8 beefly 2026-08-26 8/400 2026-08-26 08:37 by xuzhipiao
[»ù½ðÉêÇë] ûÓÐÈκÎÏûÏ¢-ÊDz»ÊǾÍÁ¹ÁË +9 ͼÀ²Í¼À² 2026-08-24 10/500 2026-08-25 11:59 by ÄϺ£Ð¡¸ç
[½Ìʦ֮¼Ò] Ìø²ÛºóÔÚÑÐÏîÄ¿Ôõô°ì£¿ +5 ¼òµ¥»¯xn 2026-08-22 10/500 2026-08-23 12:38 by ¼òµ¥»¯xn
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û